new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1678 hits with Last Name = 'wong' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50051007
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.0340n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050976
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.0690n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50066370
PNG
(5-Methyl-pyridine-2-sulfonic acid {6-(2-hydroxy-et...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCCO)-c1ccnc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM31592
PNG
(PF-2545920 | US9138494, MP-10 | substituted pyraz...)
Show SMILES Cn1cc(c(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1)-c1ccncc1
Show InChI InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
0.170n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034263
PNG
(CHEMBL25438 | PD-156707 | Sodium; (Z)-2-benzo[1,3]...)
Show SMILES COc1ccc(cc1)C(=O)C(\Cc1cc(OC)c(OC)c(OC)c1)=C(/C([O-])=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/p-1/b25-20-
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.430n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50066398
PNG
(3-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2sccc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-14-15(26-8-25-14)7-11(9)6-13(22)12-3-4-28-18(12)29(23,24)21-17-16(19)10(2)20-27-17/h3-5,7,21H,6,8H2,1-2H3
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.430n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50066391
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-(2,2-dimethy...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.460n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065428
PNG
(CHEMBL3401350)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50061077
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
1.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50365964
PNG
(CHEMBL1956235 | CHEMBL2070530)
Show SMILES COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
Show InChI InChI=1S/C19H22N4O2/c1-11(2)22-19-12(3)6-13(9-20-19)15-10-21-23-16-8-18(25-5)17(24-4)7-14(15)16/h6-11H,1-5H3,(H,20,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.18n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50156461
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50156460
PNG
(3-[4-(3-Aminomethyl-phenyl)-piperidine-1-carbonyl]...)
Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H25N5O3S/c27-15-16-3-1-4-18(11-16)17-6-8-31(9-7-17)26(33)21-13-19(23(28)32)12-20(14-21)25-29-24(30-34-25)22-5-2-10-35-22/h1-5,10-14,17H,6-9,15,27H2,(H2,28,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065395
PNG
(CHEMBL3401345)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2CC(CC2=O)c2cccc(Cl)c2)C(=N)N1 |r|
Show InChI InChI=1/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28)/t19?,25-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065426
PNG
(CHEMBL3401348)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C24H30N4O2/c1-16(2)24(4)14-21(29)28(23(25)27-24)15-18-9-8-12-20(13-18)22(30)26-17(3)19-10-6-5-7-11-19/h5-13,16-17H,14-15H2,1-4H3,(H2,25,27)(H,26,30)/t17-,24-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM22868
PNG
(11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-b...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
3.90n/an/an/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand


J Med Chem 34: 457-61 (1991)


BindingDB Entry DOI: 10.7270/Q2BV7FK0
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50156457
PNG
(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
5.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM35938
PNG
(1-(p-chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpro...)
Show SMILES CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
Show InChI InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
5.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes


Bioorg Med Chem Lett 8: 3469-74 (1999)


BindingDB Entry DOI: 10.7270/Q21J98X8
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM35938
PNG
(1-(p-chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpro...)
Show SMILES CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
Show InChI InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
5.5n/an/an/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand


J Med Chem 34: 457-61 (1991)


BindingDB Entry DOI: 10.7270/Q2BV7FK0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065424
PNG
(CHEMBL3401346)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C24H29N5O2/c1-16(2)24(3)13-22(31)29(23(25)27-24)14-17-9-10-26-20(11-17)28-15-19(12-21(28)30)18-7-5-4-6-8-18/h4-11,16,19H,12-15H2,1-3H3,(H2,25,27)/t19-,24-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50063449
PNG
(8-Chloro-11-piperazin-1-yl-6,11-dihydro-5H-benzo[5...)
Show SMILES Clc1ccc2C(N3CCNCC3)c3ncccc3CCc2c1
Show InChI InChI=1S/C18H20ClN3/c19-15-5-6-16-14(12-15)4-3-13-2-1-7-21-17(13)18(16)22-10-8-20-9-11-22/h1-2,5-7,12,18,20H,3-4,8-11H2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
6.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes


Bioorg Med Chem Lett 8: 3469-74 (1999)


BindingDB Entry DOI: 10.7270/Q21J98X8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50051012
PNG
(4-tert-Butyl-N-[6-(3-hydroxy-propyl)-5-(2-methoxy-...)
Show SMILES COc1ccccc1Cc1c(CCCO)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)-c1ncccn1
Show InChI InChI=1S/C29H33N5O4S/c1-29(2,3)21-12-14-22(15-13-21)39(36,37)34-26-23(19-20-9-5-6-11-25(20)38-4)24(10-7-18-35)32-28(33-26)27-30-16-8-17-31-27/h5-6,8-9,11-17,35H,7,10,18-19H2,1-4H3,(H,32,33,34)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50073184
PNG
(8-Chloro-11-(4-methyl-piperazin-1-yl)-6,11-dihydro...)
Show SMILES CN1CCN(CC1)C1c2ccc(Cl)cc2CCc2cccnc12
Show InChI InChI=1S/C19H22ClN3/c1-22-9-11-23(12-10-22)19-17-7-6-16(20)13-15(17)5-4-14-3-2-8-21-18(14)19/h2-3,6-8,13,19H,4-5,9-12H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
6.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes


Bioorg Med Chem Lett 8: 3469-74 (1999)


BindingDB Entry DOI: 10.7270/Q21J98X8
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6|
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
7.70n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50261110
PNG
(CHEMBL493982 | Ethyl [(3aR,4aR,8aR,9aS)-9(S)-[(E)-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(F)c2)C1 |r,w:21.23|
Show InChI InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/t17-,20+,23-,24-,25+,26-,27+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12287
PNG
(SCH 491762 | tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C29H46N4O6/c1-28(2,3)39-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-18-20(29(18,4)5)22(33)25(36)31-19(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19?,20-,21-,22-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine H1 receptor


(RAT)
BDBM50281832
PNG
(1-[4-(3-Bromo-8-chloro-5,6-dihydro-benzo[5,6]cyclo...)
Show SMILES [#6]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccc(Cl)cc2-[#6]-[#6]-c2cc(Br)cnc-12
Show InChI InChI=1S/C21H20BrClN2O/c1-13(26)25-8-6-14(7-9-25)20-19-5-4-18(23)11-15(19)2-3-16-10-17(22)12-24-21(16)20/h4-5,10-12H,2-3,6-9H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.


Bioorg Med Chem Lett 3: 1073-1078 (1993)


Article DOI: 10.1016/S0960-894X(00)80290-5
BindingDB Entry DOI: 10.7270/Q2445MDZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50035483
PNG
(5-Chloro-N*6*-(2,5-dimethoxy-benzyl)-quinazoline-2...)
Show SMILES COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
Show InChI InChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
10.2n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50329617
PNG
(CHEMBL1270636 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccc2OC)C1 |r,w:21.23|
Show InChI InChI=1S/C30H36N2O5/c1-4-36-30(34)32-22-12-13-23-20(15-22)16-26-28(18(2)37-29(26)33)25(23)14-11-21-10-9-19(17-31-21)24-7-5-6-8-27(24)35-3/h5-11,14,17-18,20,22-23,25-26,28H,4,12-13,15-16H2,1-3H3,(H,32,34)/t18-,20+,22-,23-,25+,26-,28+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12309
PNG
((1R,5S)-N-[3-amino-1-(cyclopropylmethyl)-2,3-dioxo...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-16(26(14,7)8)17(31)21(34)28-15(11-13-9-10-13)18(32)20(27)33/h13-17,19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t14-,15?,16-,17-,19+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
13n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
Max-like protein X


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1 |r|
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
14n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12311
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
14n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EDNRB


(Homo sapiens (Human))
BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
14.7n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50329616
PNG
(CHEMBL1270537 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccc2C#N)C1 |r,w:21.23|
Show InChI InChI=1S/C30H33N3O4/c1-3-36-30(35)33-23-11-12-25-21(14-23)15-27-28(18(2)37-29(27)34)26(25)13-10-22-9-8-20(17-32-22)24-7-5-4-6-19(24)16-31/h4-10,13,17-18,21,23,25-28H,3,11-12,14-15H2,1-2H3,(H,33,35)/t18-,21+,23-,25-,26+,27-,28+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065425
PNG
(CHEMBL3401347)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(c2)N2CC[C@@H](C2)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C24H31N5O/c1-17(2)24(3)14-22(30)29(23(25)27-24)15-18-9-11-26-21(13-18)28-12-10-20(16-28)19-7-5-4-6-8-19/h4-9,11,13,17,20H,10,12,14-16H2,1-3H3,(H2,25,27)/t20-,24-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12307
PNG
((1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H43N5O5/c1-13(2)28-24(36)30-20(25(3,4)5)23(35)31-12-15-17(26(15,6)7)18(31)22(34)29-16(19(32)21(27)33)11-14-9-8-10-14/h13-18,20H,8-12H2,1-7H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t15-,16?,17-,18-,20+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
16n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
Max-like protein X


(Homo sapiens (Human))
BDBM50388974
PNG
(CHEMBL2063868)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3-8,10-13,16,19,21,26H,9,14-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
16n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1 |r|
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
17n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from cIAP1 BIR3 domain after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50329618
PNG
(CHEMBL1270738 | ethyl(1R,3aR,4aR,6R,8aR,9S,9aS)-9-...)
Show SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2ccccn2)C1 |r,w:21.23|
Show InChI InChI=1S/C28H33N3O4/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33)/t17-,19+,21-,22-,23+,24-,26+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
19n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of high affinity TRAP form human platelet PAR1


Bioorg Med Chem Lett 20: 6676-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.009
BindingDB Entry DOI: 10.7270/Q2KS6RSH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50065393
PNG
(CHEMBL3401344)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1/C25H29FN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-9-20(26)12-21(10-17)29-15-19(11-22(29)31)18-7-5-4-6-8-18/h4-10,12,16,19H,11,13-15H2,1-3H3,(H2,27,28)/t19-,25-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
19n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50061467
PNG
(1-[4-(8-Chloro-3-hydroxymethyl-5,6-dihydro-benzo[5...)
Show SMILES [#6]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccc(Cl)cc2-[#6]-[#6]-c2cc(-[#6]-[#8])cnc-12
Show InChI InChI=1S/C22H23ClN2O2/c1-14(27)25-8-6-16(7-9-25)21-20-5-4-19(23)11-17(20)2-3-18-10-15(13-26)12-24-22(18)21/h4-5,10-12,26H,2-3,6-9,13H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.


Bioorg Med Chem Lett 3: 1073-1078 (1993)


Article DOI: 10.1016/S0960-894X(00)80290-5
BindingDB Entry DOI: 10.7270/Q2445MDZ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50007464
PNG
(4-(8-Chloro-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b...)
Show SMILES Clc1ccc2c(-[#6]-[#6]-c3cccnc3\[#6]-2=[#6]-2\[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]=O)c1
Show InChI InChI=1S/C20H19ClN2O/c21-17-5-6-18-16(12-17)4-3-15-2-1-9-22-20(15)19(18)14-7-10-23(13-24)11-8-14/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
21n/an/an/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand


J Med Chem 34: 457-61 (1991)


BindingDB Entry DOI: 10.7270/Q2BV7FK0
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12286
PNG
(1,1-Dimethylethyl-[1(S)-cyclohexyl-2-[(1R,5S)-2(S)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C28H44N4O6/c1-27(2,3)38-26(37)31-20(16-9-7-6-8-10-16)25(36)32-14-17-19(28(17,4)5)21(32)24(35)30-18(13-15-11-12-15)22(33)23(29)34/h15-21H,6-14H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)/t17-,18?,19-,20-,21-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
25n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50388975
PNG
(CHEMBL2063869)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1 |r|
Show InChI InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
28n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
Max-like protein X


(Homo sapiens (Human))
BDBM50388969
PNG
(CHEMBL2063862)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H38N4O3/c1-19(2)25(31-26(33)20(3)29-4)28(35)32-17-11-16-24(32)27(34)30-18-23(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,19-20,23-25,29H,11,16-18H2,1-4H3,(H,30,34)(H,31,33)/t20-,24-,25-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
Max-like protein X


(Homo sapiens (Human))
BDBM50388970
PNG
(CHEMBL2063863)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CSC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C30H40N4O3S/c1-21(31-2)28(35)33-27(24-16-10-5-11-17-24)30(37)34-20-38-19-26(34)29(36)32-18-25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-15,21,24-27,31H,5,10-11,16-20H2,1-2H3,(H,32,36)(H,33,35)/t21-,26-,27-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay


J Med Chem 55: 4101-13 (2012)


Article DOI: 10.1021/jm300060k
BindingDB Entry DOI: 10.7270/Q2HQ410F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
30.8n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1678 total )  |  Next  |  Last  >>
Jump to: